(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2,6-dichloro-4-pyridinyl)-2-oxo-5-phenylpentan-3-yl]butanediamide

C24H32Cl2N6O3 — CID 159382363

IUPAC(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2,6-dichloro-4-pyridinyl)-2-oxo-5-phenylpentan-3-yl]butanediamide
SMILESNCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C24H32Cl2N6O3/c25-21-13-17(14-22(26)31-21)12-20(33)19(7-6-16-4-2-1-3-5-16)30-24(35)18(29)15-23(34)32(10-8-27)11-9-28/h1-5,13-14,18-19H,6-12,15,27-29H2,(H,30,35)/t18-,19-/m0/s1
InChIKeyOILVHPRAGJOPDE-OALUTQOASA-N
MW523.47 g/mol
LogP1.08
Rot. Bonds14

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2,6-dichloro-4-pyridinyl)-2-oxo-5-phenylpentan-3-yl]butanediamide

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2,6-dichloro-4-pyridinyl)-2-oxo-5-phenylpentan-3-yl]butanediamide (PubChem CID 159382363) has the molecular formula C24H32Cl2N6O3 and a molecular weight of 523.47 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2,6-dichloro-4-pyridinyl)-2-oxo-5-phenylpentan-3-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2,6-dichloro-4-pyridinyl)-2-oxo-5-phenylpentan-3-yl]butanediamide
PubChem CID159382363
Molecular FormulaC24H32Cl2N6O3
Molecular Weight523.47 g/mol
Exact Mass522.19
IUPAC Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2,6-dichloro-4-pyridinyl)-2-oxo-5-phenylpentan-3-yl]butanediamide
SMILESNCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C24H32Cl2N6O3/c25-21-13-17(14-22(26)31-21)12-20(33)19(7-6-16-4-2-1-3-5-16)30-24(35)18(29)15-23(34)32(10-8-27)11-9-28/h1-5,13-14,18-19H,6-12,15,27-29H2,(H,30,35)/t18-,19-/m0/s1
InChIKeyOILVHPRAGJOPDE-OALUTQOASA-N
XLogP1.08
TPSA157.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.47
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide
CID 157122766
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-chloro-4-nitrophenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide
CID 158662955
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-(4-propan-2-yloxyphenyl)pentan-3-yl]butanediamide
CID 159511774
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-ethoxyphenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide
CID 159511773
2-amino-N',N'-bis(2-aminoethyl)-N-[1-(3,4-dichloroanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 74389002
2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-(2,4,5-trichloroanilino)butan-2-yl]butanediamide
CID 74389112
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(2,5-dichlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75216109
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(4-cyanophenyl)-4-oxo-1-phenylhexan-3-yl]butanediamide
CID 159316489
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide
CID 157352626
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-6-ylmethylamino)butan-2-yl]butanediamide
CID 59367339
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 25127201
2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-(pyrazolo[1,5-a]pyridin-2-ylmethylamino)butan-2-yl]butanediamide
CID 75153761

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2,6-dichloro-4-pyridinyl)-2-oxo-5-phenylpentan-3-yl]butanediamide?
The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2,6-dichloro-4-pyridinyl)-2-oxo-5-phenylpentan-3-yl]butanediamide (CID 159382363) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2,6-dichloro-4-pyridinyl)-2-oxo-5-phenylpentan-3-yl]butanediamide.
What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2,6-dichloro-4-pyridinyl)-2-oxo-5-phenylpentan-3-yl]butanediamide?
The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2,6-dichloro-4-pyridinyl)-2-oxo-5-phenylpentan-3-yl]butanediamide is NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1cc(Cl)nc(Cl)c1.
What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2,6-dichloro-4-pyridinyl)-2-oxo-5-phenylpentan-3-yl]butanediamide?
The InChIKey is OILVHPRAGJOPDE-OALUTQOASA-N. The full InChI is InChI=1S/C24H32Cl2N6O3/c25-21-13-17(14-22(26)31-21)12-20(33)19(7-6-16-4-2-1-3-5-16)30-24(35)18(29)15-23(34)32(10-8-27)11-9-28/h1-5,13-14,18-19H,6-12,15,27-29H2,(H,30,35)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2,6-dichloro-4-pyridinyl)-2-oxo-5-phenylpentan-3-yl]butanediamide?
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2,6-dichloro-4-pyridinyl)-2-oxo-5-phenylpentan-3-yl]butanediamide has a molecular weight of 523.47 g/mol, XLogP of 1.08, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2,6-dichloro-4-pyridinyl)-2-oxo-5-phenylpentan-3-yl]butanediamide is sourced from PubChem (CID 159382363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).